2-benzyl-6-butyl-5-(4-fluorophenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one

C24H28FNO — CID 58017667

IUPAC2-benzyl-6-butyl-5-(4-fluorophenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one
SMILESCCCCC1C(c2ccc(F)cc2)C(=O)C2CN(Cc3ccccc3)CC21
InChIInChI=1S/C24H28FNO/c1-2-3-9-20-21-15-26(14-17-7-5-4-6-8-17)16-22(21)24(27)23(20)18-10-12-19(25)13-11-18/h4-8,10-13,20-23H,2-3,9,14-16H2,1H3
InChIKeyKOHLBYGIUKAGLW-UHFFFAOYSA-N
MW365.49 g/mol
LogP5.05
Rot. Bonds6

About 2-benzyl-6-butyl-5-(4-fluorophenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one

2-benzyl-6-butyl-5-(4-fluorophenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one (PubChem CID 58017667) has the molecular formula C24H28FNO and a molecular weight of 365.49 g/mol. Its IUPAC name is 2-benzyl-6-butyl-5-(4-fluorophenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one.

Molecular Properties

Compound Name2-benzyl-6-butyl-5-(4-fluorophenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one
PubChem CID58017667
Molecular FormulaC24H28FNO
Molecular Weight365.49 g/mol
Exact Mass365.22
IUPAC Name2-benzyl-6-butyl-5-(4-fluorophenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one
SMILESCCCCC1C(c2ccc(F)cc2)C(=O)C2CN(Cc3ccccc3)CC21
InChIInChI=1S/C24H28FNO/c1-2-3-9-20-21-15-26(14-17-7-5-4-6-8-17)16-22(21)24(27)23(20)18-10-12-19(25)13-11-18/h4-8,10-13,20-23H,2-3,9,14-16H2,1H3
InChIKeyKOHLBYGIUKAGLW-UHFFFAOYSA-N
XLogP5.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.49
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-benzyl-6-butyl-5-(4-fluorophenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one with MolForge

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Related Compounds

2-benzyl-6-(4-methylphenyl)-5-phenyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one
CID 58017660
(1R)-1-[(3R,4S)-1-benzyl-4-(4-fluorophenyl)pyrrolidin-3-yl]ethanol
CID 67131561
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385
3-benzyl-7-butyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 165353165
(3S,4R)-1-benzyl-3-(4-fluorophenyl)-4-nitropyrrolidine
CID 10447515
(3R,4S)-1-benzyl-3-(3,4-difluorophenyl)-4-ethylpyrrolidine
CID 123467525
1-benzyl-3-(4-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 42863539
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
(3aS,6aR)-2-benzyl-5-(4-fluorophenyl)-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-4-one
CID 69029092
(3R,5R)-1-benzyl-3,5-dimethylpiperidin-4-one
CID 56828035
1-benzyl-3-butylpiperazine
CID 19353079
2-benzyl-6-(4-hydroxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one
CID 71038902

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-butyl-5-(4-fluorophenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one?
The IUPAC name of 2-benzyl-6-butyl-5-(4-fluorophenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one (CID 58017667) is 2-benzyl-6-butyl-5-(4-fluorophenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one.
What is the SMILES notation for 2-benzyl-6-butyl-5-(4-fluorophenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one?
The canonical SMILES for 2-benzyl-6-butyl-5-(4-fluorophenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one is CCCCC1C(c2ccc(F)cc2)C(=O)C2CN(Cc3ccccc3)CC21.
What is the InChIKey of 2-benzyl-6-butyl-5-(4-fluorophenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one?
The InChIKey is KOHLBYGIUKAGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO/c1-2-3-9-20-21-15-26(14-17-7-5-4-6-8-17)16-22(21)24(27)23(20)18-10-12-19(25)13-11-18/h4-8,10-13,20-23H,2-3,9,14-16H2,1H3.
What are the key properties of 2-benzyl-6-butyl-5-(4-fluorophenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one?
2-benzyl-6-butyl-5-(4-fluorophenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one has a molecular weight of 365.49 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-butyl-5-(4-fluorophenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one is sourced from PubChem (CID 58017667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).